MMsINC Database Search


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MMsINC code: MMs00735011

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

o1c2c(cccc2)c(C)c1C(Oc1cc(ccc1)C)=O

InChI:

InChI=1/C17H14O3/c1-11-6-5-7-13(10-11)19-17(18)16-12(2)14-8-3-4-9-15(14)20-16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8469 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.73158	SlogP: 4.26884	Reactive groups: 0

Topological Properties
Globularity: 0.0707506	Sterimol/B1: 2.44407	Sterimol/B2: 3.37694	Sterimol/B3: 5.12575
Sterimol/B4: 5.29605	Sterimol/L: 15.9068

Surface and Volume Properties
Accessible surface: 513.504	Positive charged surface: 291.531	Negative charged surface: 216.552	Volume: 259.875
Hydrophobic surface: 473.995	Hydrophilic surface: 39.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.